ChemSpider 2D Image | 2-(2-Propoxyphenyl)-3,7-dihydro-6H-purin-6-one | C14H14N4O2

2-(2-Propoxyphenyl)-3,7-dihydro-6H-purin-6-one

  • Molecular FormulaC14H14N4O2
  • Average mass270.287 Da
  • Monoisotopic mass270.111664 Da
  • ChemSpider ID2340301

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(2-Propoxyphenyl)-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-(2-Propoxyphenyl)-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-(2-Propoxyphényl)-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 3,7-dihydro-2-(2-propoxyphenyl)- [ACD/Index Name]
10.1021/jm950812j
119409-07-3 [RN]
2-(2-Propoxy-phenyl)-1,7-dihydro-purin-6-one
2-(2-Propoxy-phenyl)-1,9-dihydro-purin-6-one
2-(2-Propoxyphenyl)-1H-purin-6(9H)-one
2-(2-propoxyphenyl)-6-purinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Skf 96231 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 559.1±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.9±31.8 °C
Index of Refraction: 1.683
Molar Refractivity: 73.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.97
ACD/KOC (pH 5.5): 167.34
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.97
ACD/KOC (pH 7.4): 167.35
Polar Surface Area: 79 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 194.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  308.7
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  834.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.594E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -13.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5170
   Biowin2 (Non-Linear Model)     :   0.3803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0859
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2315
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 15.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  330 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0071 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2093
      Log Koc:  3.321 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.896 (BCF = 7.878)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.498E+011  hours   (1.874E+010 days)
    Half-Life from Model Lake : 4.907E+012  hours   (2.045E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000296        2.85         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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